MassBank Record: RP020303



 C8-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP020303
RECORD_TITLE: C8-homoserine lactone; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 203

CH$NAME: C8-homoserine lactone CH$NAME: N-Octanoyl-DL-homoserine lactone CH$NAME: N-(2-oxooxolan-3-yl)octanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C12H21NO3 CH$EXACT_MASS: 227.15214 CH$SMILES: CCCCCCCC(=O)NC1CCOC1=O CH$IUPAC: InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14) CH$LINK: CAS 106983-30-6 CH$LINK: PUBCHEM CID:3474204 CH$LINK: INCHIKEY JKEJEOJPJVRHMQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2715466
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.396 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 228.159 MS$FOCUSED_ION: PRECURSOR_M/Z 228.1594 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00di-9000000000-7c01430ed9443f565c63 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 52.0517 64 2 59.0482 374 13 59.0609 130 4 68.025 62 2 69.033 38 1 70.0658 106 3 71.0471 48 1 71.0849 290 10 72.044 54 1 74.0231 21818 786 74.0594 27724 999 75.1019 36 1 76.026 42 1 79.0543 630 22 80.049 86 3 80.0583 78 2 81.0694 1704 61 82.0651 100 3 83.0859 302 10 84.0436 5020 180 85.0278 2738 98 86.037 52 1 91.0546 74 2 94.0606 38 1 94.0773 96 3 102.0548 3706 133 109.1015 530 19 127.1111 184 6 //